3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide

C25H20N4O4 — CID 4640056

IUPAC3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)C=Cc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C25H20N4O4/c1-31-21-10-4-18(5-11-21)22-15-26-28-29(22)20-8-6-19(7-9-20)27-25(30)13-3-17-2-12-23-24(14-17)33-16-32-23/h2-15H,16H2,1H3,(H,27,30)
InChIKeyUZGZUVWBYHMIGL-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.32
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide (PubChem CID 4640056) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
PubChem CID4640056
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)C=Cc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C25H20N4O4/c1-31-21-10-4-18(5-11-21)22-15-26-28-29(22)20-8-6-19(7-9-20)27-25(30)13-3-17-2-12-23-24(14-17)33-16-32-23/h2-15H,16H2,1H3,(H,27,30)
InChIKeyUZGZUVWBYHMIGL-UHFFFAOYSA-N
XLogP4.32
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 3588432
(E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 6139654
(E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6296479
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122287014
3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4172029
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
4-fluoro-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]benzamide
CID 4172115
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 122300443
ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4046592
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]prop-2-enamide
CID 117054841
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide (CID 4640056) is 3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide is COc1ccc(-c2cnnn2-c2ccc(NC(=O)C=Cc3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide?
The InChIKey is UZGZUVWBYHMIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-31-21-10-4-18(5-11-21)22-15-26-28-29(22)20-8-6-19(7-9-20)27-25(30)13-3-17-2-12-23-24(14-17)33-16-32-23/h2-15H,16H2,1H3,(H,27,30).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide has a molecular weight of 440.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 4640056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).